2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide

C76H82Cl4N6O12S2 — CID 159592060

About 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide

2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide (PubChem CID 159592060) has the molecular formula C76H82Cl4N6O12S2 and a molecular weight of 1477.47 g/mol. Its IUPAC name is 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide
• PubChem CID: 159592060
• Molecular Formula: C76H82Cl4N6O12S2
• Molecular Weight: 1477.47 g/mol
• Exact Mass: 1474.42
• IUPAC Name: 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide
• SMILES: O=C(C[C@@H]1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O)Nc1cccc(Cl)c1.O=C(C[C@H]1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/2C38H41Cl2N3O6S/c2*39-27-6-3-7-29(19-27)41-36(45)20-30-8-1-2-9-34(44)31-13-10-26(31)21-43-22-38(16-4-5-24-17-28(40)12-14-32(24)38)23-49-35-15-11-25(18-33(35)43)37(46)42-50(30,47)48/h2*2-3,6-7,9,11-12,14-15,17-19,26,30-31,34,44H,1,4-5,8,10,13,16,20-23H2,(H,41,45)(H,42,46)/b2*9-2+/t26-,30+,31+,34-,38-;26-,30-,31+,34-,38-/m00/s1
• InChIKey: MKJFNRGSUMXEMK-NNXSSBLDSA-N
• XLogP: 13.32
• TPSA: 250.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1477.47
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide?

The IUPAC name of 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide (CID 159592060) is 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide.

What is the SMILES notation for 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide?

The canonical SMILES for 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide is O=C(C[C@@H]1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O)Nc1cccc(Cl)c1.O=C(C[C@H]1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O)Nc1cccc(Cl)c1.

What is the InChIKey of 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide?

The InChIKey is MKJFNRGSUMXEMK-NNXSSBLDSA-N. The full InChI is InChI=1S/2C38H41Cl2N3O6S/c2*39-27-6-3-7-29(19-27)41-36(45)20-30-8-1-2-9-34(44)31-13-10-26(31)21-43-22-38(16-4-5-24-17-28(40)12-14-32(24)38)23-49-35-15-11-25(18-33(35)43)37(46)42-50(30,47)48/h2*2-3,6-7,9,11-12,14-15,17-19,26,30-31,34,44H,1,4-5,8,10,13,16,20-23H2,(H,41,45)(H,42,46)/b2*9-2+/t26-,30+,31+,34-,38-;26-,30-,31+,34-,38-/m00/s1.

What are the key properties of 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide?

2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide has a molecular weight of 1477.47 g/mol, XLogP of 13.32, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 159592060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).